N-(1-methyl-1H-imidazol-2-yl)-3-{[4-(oxan-4-yl)piperazin-1-yl]methyl}benzamide

• ChemBase编号: 733343
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(NC(=O)c2cc(CN3CCN(C4CCOCC4)CC3)ccc2)n(ccn1)C
• Canonical SMILES: O=C(c1cccc(c1)CN1CCN(CC1)C1CCOCC1)Nc1nccn1C
• InChI: InChI=1S/C21H29N5O2/c1-24-8-7-22-21(24)23-20(27)18-4-2-3-17(15-18)16-25-9-11-26(12-10-25)19-5-13-28-14-6-19/h2-4,7-8,15,19H,5-6,9-14,16H2,1H3,(H,22,23,27)
• InChIKey: LSQJMVRFUVKWDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-imidazol-2-yl)-3-{[4-(oxan-4-yl)piperazin-1-yl]methyl}benzamide
• IUPAC传统名: N-(1-methylimidazol-2-yl)-3-{[4-(oxan-4-yl)piperazin-1-yl]methyl}benzamide
• 别名: N-(1-methyl-1H-imidazol-2-yl)-3-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.337177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5058998
• LogD (pH = 7.4): 0.16314702
• Log P: 1.604289
• 摩尔折射率: 111.9846 cm^3
• 极化性: 42.216125 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.52
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5